(E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

C29H23Cl2N3O5 — CID 130307262

IUPAC(E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESC=CC(=O)N1CCC(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1
InChIInChI=1S/C29H23Cl2N3O5/c1-2-23(35)33-14-11-18(12-15-33)28-26(27(32-39-28)25-20(30)6-4-7-21(25)31)29(38)34-16-13-19-17(9-10-24(36)37)5-3-8-22(19)34/h2-10,13,16,18H,1,11-12,14-15H2,(H,36,37)/b10-9+
InChIKeyWRWLWJJKRVPXGR-MDZDMXLPSA-N
MW564.43 g/mol
LogP6.28
Rot. Bonds6

About (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

(E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307262) has the molecular formula C29H23Cl2N3O5 and a molecular weight of 564.43 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
PubChem CID130307262
Molecular FormulaC29H23Cl2N3O5
Molecular Weight564.43 g/mol
Exact Mass563.10
IUPAC Name(E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESC=CC(=O)N1CCC(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1
InChIInChI=1S/C29H23Cl2N3O5/c1-2-23(35)33-14-11-18(12-15-33)28-26(27(32-39-28)25-20(30)6-4-7-21(25)31)29(38)34-16-13-19-17(9-10-24(36)37)5-3-8-22(19)34/h2-10,13,16,18H,1,11-12,14-15H2,(H,36,37)/b10-9+
InChIKeyWRWLWJJKRVPXGR-MDZDMXLPSA-N
XLogP6.28
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307262) is (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is C=CC(=O)N1CCC(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1.
What is the InChIKey of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The InChIKey is WRWLWJJKRVPXGR-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H23Cl2N3O5/c1-2-23(35)33-14-11-18(12-15-33)28-26(27(32-39-28)25-20(30)6-4-7-21(25)31)29(38)34-16-13-19-17(9-10-24(36)37)5-3-8-22(19)34/h2-10,13,16,18H,1,11-12,14-15H2,(H,36,37)/b10-9+.
What are the key properties of (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
(E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 564.43 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(2,6-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).